Drug Information

Drug ID:  NPD196
Drug Name:  BAY-86-9596
Molecular Formula:  C10H12FNO3
Canonical SMILES:  [18F]COc1ccc(cc1)C[C@H](C(=O)O)N
Standard InCHI:  InChI=1S/C10H12FNO3/c11-6-15-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m1/s1/i11-1
Standard InCHIKey:  GEBHVOHKNWLITQ-DEVVULMSSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD196

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 0.8908 NPC106551
High Similarity 0.8908 NPC188867
High Similarity 0.8908 NPC281686
High Similarity 0.8689 NPC239697
High Similarity 0.8582 NPC66518
High Similarity 0.8571 NPC317741
High Similarity 0.8571 NPC318028
High Similarity 0.8571 NPC318984
High Similarity 0.8571 NPC259800
High Similarity 0.8571 NPC241086
High Similarity 0.8571 NPC328137
High Similarity 0.8571 NPC282087
High Similarity 0.8548 NPC326079
High Similarity 0.8538 NPC470392
Intermediate Similarity 0.8455 NPC317784
Intermediate Similarity 0.8455 NPC142638
Intermediate Similarity 0.8433 NPC197239
Intermediate Similarity 0.8433 NPC326860
Intermediate Similarity 0.839 NPC97811
Intermediate Similarity 0.8333 NPC27581
Intermediate Similarity 0.8319 NPC234639
Intermediate Similarity 0.8217 NPC124776
Intermediate Similarity 0.8201 NPC17760
Intermediate Similarity 0.8136 NPC42383
Intermediate Similarity 0.812 NPC88667
Intermediate Similarity 0.8095 NPC319950
Intermediate Similarity 0.8092 NPC145888
Intermediate Similarity 0.8092 NPC16031
Intermediate Similarity 0.8092 NPC161593
Intermediate Similarity 0.8067 NPC1065
Intermediate Similarity 0.8049 NPC109241
Intermediate Similarity 0.8049 NPC26524
Intermediate Similarity 0.8047 NPC142577
Intermediate Similarity 0.803 NPC325651
Intermediate Similarity 0.791 NPC48909
Intermediate Similarity 0.7886 NPC21890
Intermediate Similarity 0.7879 NPC476353
Intermediate Similarity 0.7851 NPC186469
Intermediate Similarity 0.782 NPC296712
Intermediate Similarity 0.7815 NPC298224
Intermediate Similarity 0.7786 NPC204546
Intermediate Similarity 0.7778 NPC45191
Intermediate Similarity 0.7778 NPC51345
Intermediate Similarity 0.775 NPC38209
Intermediate Similarity 0.7734 NPC205502
Intermediate Similarity 0.7724 NPC259554
Intermediate Similarity 0.7692 NPC56634
Intermediate Similarity 0.7692 NPC10781
Intermediate Similarity 0.7692 NPC293628
Intermediate Similarity 0.7692 NPC122493
Intermediate Similarity 0.7656 NPC120075
Intermediate Similarity 0.7652 NPC140359
Intermediate Similarity 0.7652 NPC13020
Intermediate Similarity 0.7647 NPC326966
Intermediate Similarity 0.7638 NPC322358
Intermediate Similarity 0.7612 NPC321561
Intermediate Similarity 0.7589 NPC470709
Intermediate Similarity 0.7586 NPC324081
Intermediate Similarity 0.7581 NPC290566
Intermediate Similarity 0.7581 NPC145638
Intermediate Similarity 0.7563 NPC245561
Intermediate Similarity 0.7563 NPC125732
Intermediate Similarity 0.7557 NPC318357
Intermediate Similarity 0.7542 NPC324569
Intermediate Similarity 0.7538 NPC61779
Intermediate Similarity 0.7518 NPC40321
Intermediate Similarity 0.75 NPC194416
Intermediate Similarity 0.75 NPC478147
Intermediate Similarity 0.75 NPC52472
Intermediate Similarity 0.75 NPC474862
Intermediate Similarity 0.75 NPC177291
Intermediate Similarity 0.7459 NPC2518
Intermediate Similarity 0.7442 NPC19290
Intermediate Similarity 0.7417 NPC100870
Intermediate Similarity 0.7407 NPC320242
Intermediate Similarity 0.7405 NPC264976
Intermediate Similarity 0.7405 NPC43275
Intermediate Similarity 0.74 NPC56635
Intermediate Similarity 0.7398 NPC473855
Intermediate Similarity 0.7398 NPC238115
Intermediate Similarity 0.7397 NPC132771
Intermediate Similarity 0.7391 NPC329595
Intermediate Similarity 0.7391 NPC326599
Intermediate Similarity 0.7386 NPC158900
Intermediate Similarity 0.7385 NPC240664
Intermediate Similarity 0.7368 NPC211992
Intermediate Similarity 0.7364 NPC220540
Intermediate Similarity 0.736 NPC31274
Intermediate Similarity 0.7357 NPC470441
Intermediate Similarity 0.7348 NPC321133
Intermediate Similarity 0.7344 NPC309808
Intermediate Similarity 0.7338 NPC244866
Intermediate Similarity 0.7333 NPC111088
Intermediate Similarity 0.7328 NPC293424
Intermediate Similarity 0.7324 NPC48202
Intermediate Similarity 0.7323 NPC23332
Intermediate Similarity 0.7323 NPC233238
Intermediate Similarity 0.7313 NPC69403
Intermediate Similarity 0.7313 NPC298486
Intermediate Similarity 0.7313 NPC291189
Intermediate Similarity 0.7295 NPC307425
Intermediate Similarity 0.7292 NPC13696
Intermediate Similarity 0.7287 NPC235250
Intermediate Similarity 0.7279 NPC280767
Intermediate Similarity 0.7273 NPC299406
Intermediate Similarity 0.7266 NPC199462
Intermediate Similarity 0.7266 NPC17693
Intermediate Similarity 0.7259 NPC473942
Intermediate Similarity 0.7259 NPC328267
Intermediate Similarity 0.7258 NPC67043
Intermediate Similarity 0.7258 NPC227255
Intermediate Similarity 0.7258 NPC13495
Intermediate Similarity 0.7244 NPC183648
Intermediate Similarity 0.7237 NPC287757
Intermediate Similarity 0.7237 NPC319320
Intermediate Similarity 0.7236 NPC68055
Intermediate Similarity 0.7236 NPC164859
Intermediate Similarity 0.7236 NPC179686
Intermediate Similarity 0.7231 NPC213
Intermediate Similarity 0.7231 NPC296526
Intermediate Similarity 0.7231 NPC10286
Intermediate Similarity 0.7226 NPC474476
Intermediate Similarity 0.7222 NPC91953
Intermediate Similarity 0.7222 NPC146530
Intermediate Similarity 0.7218 NPC474874
Intermediate Similarity 0.7214 NPC247018
Intermediate Similarity 0.7214 NPC307123
Intermediate Similarity 0.7214 NPC97870
Intermediate Similarity 0.7213 NPC107101
Intermediate Similarity 0.7211 NPC9373
Intermediate Similarity 0.7206 NPC95733
Intermediate Similarity 0.7206 NPC221798
Intermediate Similarity 0.7206 NPC62101
Intermediate Similarity 0.7203 NPC321956
Intermediate Similarity 0.719 NPC260000
Intermediate Similarity 0.7188 NPC166837
Intermediate Similarity 0.7185 NPC116562
Intermediate Similarity 0.7183 NPC6913
Intermediate Similarity 0.7183 NPC6570
Intermediate Similarity 0.7177 NPC38079
Intermediate Similarity 0.7177 NPC283546
Intermediate Similarity 0.7177 NPC108875
Intermediate Similarity 0.7177 NPC109637
Intermediate Similarity 0.7176 NPC128249
Intermediate Similarity 0.7176 NPC470860
Intermediate Similarity 0.7176 NPC131192
Intermediate Similarity 0.7174 NPC291847
Intermediate Similarity 0.7174 NPC281020
Intermediate Similarity 0.7165 NPC326187
Intermediate Similarity 0.7163 NPC169766
Intermediate Similarity 0.7153 NPC136112
Intermediate Similarity 0.7153 NPC197921
Intermediate Similarity 0.7153 NPC173608
Intermediate Similarity 0.7153 NPC141739
Intermediate Similarity 0.7153 NPC29477
Intermediate Similarity 0.7143 NPC283760
Intermediate Similarity 0.7132 NPC146422
Intermediate Similarity 0.7132 NPC48525
Intermediate Similarity 0.7132 NPC211218
Intermediate Similarity 0.7131 NPC280869
Intermediate Similarity 0.7131 NPC171843
Intermediate Similarity 0.7122 NPC2596
Intermediate Similarity 0.712 NPC288760
Intermediate Similarity 0.712 NPC470393
Intermediate Similarity 0.712 NPC128730
Intermediate Similarity 0.7119 NPC71853
Intermediate Similarity 0.7115 NPC313375
Intermediate Similarity 0.7115 NPC314725
Intermediate Similarity 0.7111 NPC201777
Intermediate Similarity 0.7109 NPC25067
Intermediate Similarity 0.7109 NPC88868
Intermediate Similarity 0.7109 NPC473809
Intermediate Similarity 0.7109 NPC231251
Intermediate Similarity 0.7103 NPC469360
Intermediate Similarity 0.7101 NPC218323
Intermediate Similarity 0.7101 NPC475236
Intermediate Similarity 0.7099 NPC188907
Intermediate Similarity 0.7097 NPC305205
Intermediate Similarity 0.7097 NPC13426
Intermediate Similarity 0.709 NPC263835
Intermediate Similarity 0.709 NPC289330
Intermediate Similarity 0.709 NPC53596
Intermediate Similarity 0.709 NPC471308
Intermediate Similarity 0.709 NPC17388
Intermediate Similarity 0.709 NPC160120
Intermediate Similarity 0.7087 NPC309982
Intermediate Similarity 0.7087 NPC291837
Intermediate Similarity 0.7083 NPC471316
Intermediate Similarity 0.708 NPC89630
Intermediate Similarity 0.708 NPC105513
Intermediate Similarity 0.7077 NPC148969
Intermediate Similarity 0.7073 NPC29601
Intermediate Similarity 0.7073 NPC253746
Intermediate Similarity 0.7071 NPC241354
Intermediate Similarity 0.707 NPC473502
Intermediate Similarity 0.7068 NPC471033
Intermediate Similarity 0.7068 NPC94298
Intermediate Similarity 0.7068 NPC311091
Intermediate Similarity 0.7068 NPC27633
Intermediate Similarity 0.7063 NPC326447

Drug Structure

External Identifiers

TTD   DIB006461
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  213.08
ALogP  -0.9972
MLogP  2.01
XLogP  -0.788
HDA  3
HBD  2
Rotatable Bonds  8
TPSA  72.55
RO5 Violation  0